4-[2-(heptanoylamino)-3-oxidanylidene-1H-pyrazol-2-ium-2-yl]benzenesulfonic acid

Systemtic Name: 4-[2-(heptanoylamino)-3-oxidanylidene-1H-pyrazol-2-ium-2-yl]benzenesulfonic acid Openeye Name: 4-[2-(heptanoylamino)-3-oxo-1H-pyrazol-2-ium-2-yl]benzenesulfonic acid CAS Name: 4-[3-oxo-2-(1-oxoheptylamino)-1H-pyrazol-2-ium-2-yl]benzenesulfonic acid IUPAC Name: 4-[2-(heptanoylamino)-3-oxo-1H-pyrazol-2-ium-2-yl]benzenesulfonic acid Traditional Name: 4-[1-(enanthylamino)-5-keto-3-pyrazolin-1-ium-1-yl]besylic acid Formula: C16H22N3O5S+ MolecularWeight: 368.42798

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)N[N+]1(C(=O)C=CN1)C2=CC=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCC(=O)N[N+]1(C(=O)C=CN1)C2=CC=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C16H21N3O5S/c1-2-3-4-5-6-15(20)18-19(16(21)11-12-17-19)13-7-9-14(10-8-13)25(22,23)24/h7-12H,2-6H2,1H3,(H2-,17,18,20,21,22,23,24)/p+1